5-(chloromethyl)-1,3-thiazole

• ChemBase ID: 310542
• Molecular Formular: C4H4ClNS
• Molecular Mass: 133.59926
• Monoisotopic Mass: 132.97529781
• SMILES: n1csc(c1)CCl
• Canonical SMILES: ClCc1cncs1
• InChI: InChI=1S/C4H4ClNS/c5-1-4-2-6-3-7-4/h2-3H,1H2
• InChIKey: UZAOOCPKYMGRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1,3-thiazole
• IUPAC Traditional name: 5-(chloromethyl)-1,3-thiazole
• Synonyms: 5-CHLOROMETHYLTHIAZOLE; 5-(chloromethyl)-1,3-thiazole

Database IDs

• CAS Number: 45438-77-5
• MDL Number: MFCD11870130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3516487
• LogD (pH = 7.4): 1.3517193
• Log P: 1.3517201
• Molar Refractivity: 30.9174 cm^3
• Polarizability: 11.848812 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%